Adsorption properties of organosulfur compounds on zeolite clusters: A density functional theory calculation study

Doohwan Lee; Jongseob Kim; Hyun Chul Lee; Kang Hee Lee; Eun Duck Park; Hee Chul Woo

doi:10.1021/jp804441q

Adsorption properties of organosulfur compounds on zeolite clusters: A density functional theory calculation study

Doohwan Lee, Jongseob Kim, Hyun Chul Lee, Kang Hee Lee, Eun Duck Park, Hee Chul Woo

Department of Chemical Engineering

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Abstract

The effects of cations of zeolite for the adsorption of organosulfur compounds were investigated by using density functional theory calculations. The binding energies of tetrahydrothiophene (C₄H₈S, THT), dimethyl sulfide (C₂H₆S, DMS), tert-butylmercaptan (C ₄H₁₀S, TBM), hydrogen sulfide (H₂S), and carbonyl sulfide (COS) on the zeolite model clusters [X(HO)₃SiOAl(OH) ₃, X = H⁺, Na⁺ and Ag⁺] were obtained and compared with those of H₂O, CO₂, and C ₁-C₃ light hydrocarbons. Compared to the H⁺ and Na⁺ cations, the Ag⁺ cation induces much stronger binding of THT, DMS, TBM, and H₂S over H₂O suggesting great enhancements in the adsorption selectivity. The order of binding energies of these sulfur compounds is THT > DMS > TBM > H₂S > COS, and it does not depend on the cation types. These results agree well with the experimental adsorption uptake and selectivity properties of AgNaY zeolites for organosulfur compounds.

Original language	English
Pages (from-to)	18955-18962
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	112
Issue number	48
DOIs	https://doi.org/10.1021/jp804441q
State	Published - 4 Dec 2008

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title = "Adsorption properties of organosulfur compounds on zeolite clusters: A density functional theory calculation study",

abstract = "The effects of cations of zeolite for the adsorption of organosulfur compounds were investigated by using density functional theory calculations. The binding energies of tetrahydrothiophene (C4H8S, THT), dimethyl sulfide (C2H6S, DMS), tert-butylmercaptan (C 4H10S, TBM), hydrogen sulfide (H2S), and carbonyl sulfide (COS) on the zeolite model clusters [X(HO)3SiOAl(OH) 3, X = H+, Na+ and Ag+] were obtained and compared with those of H2O, CO2, and C 1-C3 light hydrocarbons. Compared to the H+ and Na+ cations, the Ag+ cation induces much stronger binding of THT, DMS, TBM, and H2S over H2O suggesting great enhancements in the adsorption selectivity. The order of binding energies of these sulfur compounds is THT > DMS > TBM > H2S > COS, and it does not depend on the cation types. These results agree well with the experimental adsorption uptake and selectivity properties of AgNaY zeolites for organosulfur compounds.",

author = "Doohwan Lee and Jongseob Kim and Lee, {Hyun Chul} and Lee, {Kang Hee} and Park, {Eun Duck} and Woo, {Hee Chul}",

year = "2008",

month = dec,

day = "4",

doi = "10.1021/jp804441q",

language = "English",

volume = "112",

pages = "18955--18962",

journal = "Journal of Physical Chemistry C",

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T1 - Adsorption properties of organosulfur compounds on zeolite clusters

T2 - A density functional theory calculation study

AU - Lee, Doohwan

AU - Kim, Jongseob

AU - Lee, Hyun Chul

AU - Lee, Kang Hee

AU - Park, Eun Duck

AU - Woo, Hee Chul

PY - 2008/12/4

Y1 - 2008/12/4

N2 - The effects of cations of zeolite for the adsorption of organosulfur compounds were investigated by using density functional theory calculations. The binding energies of tetrahydrothiophene (C4H8S, THT), dimethyl sulfide (C2H6S, DMS), tert-butylmercaptan (C 4H10S, TBM), hydrogen sulfide (H2S), and carbonyl sulfide (COS) on the zeolite model clusters [X(HO)3SiOAl(OH) 3, X = H+, Na+ and Ag+] were obtained and compared with those of H2O, CO2, and C 1-C3 light hydrocarbons. Compared to the H+ and Na+ cations, the Ag+ cation induces much stronger binding of THT, DMS, TBM, and H2S over H2O suggesting great enhancements in the adsorption selectivity. The order of binding energies of these sulfur compounds is THT > DMS > TBM > H2S > COS, and it does not depend on the cation types. These results agree well with the experimental adsorption uptake and selectivity properties of AgNaY zeolites for organosulfur compounds.

AB - The effects of cations of zeolite for the adsorption of organosulfur compounds were investigated by using density functional theory calculations. The binding energies of tetrahydrothiophene (C4H8S, THT), dimethyl sulfide (C2H6S, DMS), tert-butylmercaptan (C 4H10S, TBM), hydrogen sulfide (H2S), and carbonyl sulfide (COS) on the zeolite model clusters [X(HO)3SiOAl(OH) 3, X = H+, Na+ and Ag+] were obtained and compared with those of H2O, CO2, and C 1-C3 light hydrocarbons. Compared to the H+ and Na+ cations, the Ag+ cation induces much stronger binding of THT, DMS, TBM, and H2S over H2O suggesting great enhancements in the adsorption selectivity. The order of binding energies of these sulfur compounds is THT > DMS > TBM > H2S > COS, and it does not depend on the cation types. These results agree well with the experimental adsorption uptake and selectivity properties of AgNaY zeolites for organosulfur compounds.

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U2 - 10.1021/jp804441q

DO - 10.1021/jp804441q

M3 - Article

AN - SCOPUS:57949094650

SN - 1932-7447

VL - 112

SP - 18955

EP - 18962

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 48

ER -

Adsorption properties of organosulfur compounds on zeolite clusters: A density functional theory calculation study

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